MMsINC Database Search


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MMsINC code: MMs02636385

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O1Cc2c(COC1CNCc1ccccc1)cccc2

InChI:

InChI=1/C17H19NO2/c1-2-6-14(7-3-1)10-18-11-17-19-12-15-8-4-5-9-16(15)13-20-17/h1-9,17-18H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4618 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.18169	SlogP: 3.6485	Reactive groups: 0

Topological Properties
Globularity: 0.163537	Sterimol/B1: 2.98886	Sterimol/B2: 3.96075	Sterimol/B3: 4.01846
Sterimol/B4: 6.50762	Sterimol/L: 12.943

Surface and Volume Properties
Accessible surface: 533.722	Positive charged surface: 352.834	Negative charged surface: 180.887	Volume: 276.375
Hydrophobic surface: 479.229	Hydrophilic surface: 54.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02636386
PUBCHEM-ZINC00174307